1,2,3,4,5-pentamethyl-6-methylsulfonylbenzene

C12H18O2S — CID 13235502

IUPAC1,2,3,4,5-pentamethyl-6-methylsulfonylbenzene
SMILESCc1c(C)c(C)c(S(C)(=O)=O)c(C)c1C
InChIInChI=1S/C12H18O2S/c1-7-8(2)10(4)12(15(6,13)14)11(5)9(7)3/h1-6H3
InChIKeyXMARYHIYYVMERG-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.63
Rot. Bonds1

About 1,2,3,4,5-pentamethyl-6-methylsulfonylbenzene

1,2,3,4,5-pentamethyl-6-methylsulfonylbenzene (PubChem CID 13235502) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 1,2,3,4,5-pentamethyl-6-methylsulfonylbenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentamethyl-6-methylsulfonylbenzene
PubChem CID13235502
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name1,2,3,4,5-pentamethyl-6-methylsulfonylbenzene
SMILESCc1c(C)c(C)c(S(C)(=O)=O)c(C)c1C
InChIInChI=1S/C12H18O2S/c1-7-8(2)10(4)12(15(6,13)14)11(5)9(7)3/h1-6H3
InChIKeyXMARYHIYYVMERG-UHFFFAOYSA-N
XLogP2.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentamethyl-6-methylsulfonylbenzene?
The IUPAC name of 1,2,3,4,5-pentamethyl-6-methylsulfonylbenzene (CID 13235502) is 1,2,3,4,5-pentamethyl-6-methylsulfonylbenzene.
What is the SMILES notation for 1,2,3,4,5-pentamethyl-6-methylsulfonylbenzene?
The canonical SMILES for 1,2,3,4,5-pentamethyl-6-methylsulfonylbenzene is Cc1c(C)c(C)c(S(C)(=O)=O)c(C)c1C.
What is the InChIKey of 1,2,3,4,5-pentamethyl-6-methylsulfonylbenzene?
The InChIKey is XMARYHIYYVMERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-7-8(2)10(4)12(15(6,13)14)11(5)9(7)3/h1-6H3.
What are the key properties of 1,2,3,4,5-pentamethyl-6-methylsulfonylbenzene?
1,2,3,4,5-pentamethyl-6-methylsulfonylbenzene has a molecular weight of 226.34 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentamethyl-6-methylsulfonylbenzene is sourced from PubChem (CID 13235502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).